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  • 1
    Electronic Resource
    Electronic Resource
    A density functional study of borane and alane monoammoniate (BH3NH3,AlH3NH3) (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 7408-7413 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular structures, harmonic vibrational frequencies, dissociation energies, and barriers to internal rotation have been determined using a Gaussian density functional method. Both local and nonlocal levels of theory have been employed. The calculated equilibrium geometry and harmonic vibrational frequencies for BH3NH3 compare well with those determined by microwave and infrared experiments. The rotational barrier is found to be 2.09 kcal/mol in very good agreement with the experimental data. The calculated properties for ammonia-alane (AlH3NH3) are compared with those obtained previously from high level correlated methods. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470312
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  • 2
    Electronic Resource
    Electronic Resource
    Acceptor ability and donor strength of biphenyl-like .alpha.-diimine ligands. A theoretical and gas-phase UV photoelectron spectroscopic study (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 7217-7220 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100172a023
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular quadrupole moments, second moments, and diamagnetic susceptibilities evaluated using the generalized gradient approximation in the framework of Gaussian density functional method (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 3206-3210 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A series of monoelectronic properties, i.e., molecular dipole and quadrupole moments, diamagnetic susceptibility and second moments of a number of organic and inorganic systems (CO2, OCS, CS2, C2H2, HCN, SO2, CH3CN, C2H6, C6H5F, C5H5N, C4H4N2, and C2H2N4) have been determined by using the linear combination of Gaussian-type orbitals-density functional method employing both local spin density (LSD) and nonlocal spin density (NLSD) approximations and triple zeta quality basis sets. The possible influence of an increase of radial grid points on the calculated properties has been also examined. Results show a general good agreement between all calculated monoelectronic properties and the available experimental counterparts even at local level and with a fine grid employing 32 radial grid points. In particular for the considered molecules the average error, at nonlocal level, with respect to the experiment is about 0.4×10−26 e.s.u. cm2 for quadrupole moments, 2.0×10−16 cm2 for 〈r2〉 and 5.6×10−6 ergs/G2 mol for diamagnetic susceptibility, that is in the range of the experimental error. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471835
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  • 4
    Electronic Resource
    Electronic Resource
    Geometries, singlet-triplet separations, dipole moments, ionization potentials, and vibrational frequencies in methylene (CH2) and halocarbenes (CHF, CF2, CCl2, CBr2, and CI2) (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 5031-5036 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The geometrical structure, harmonic vibrational frequencies, ionization potentials, and singlet-triplet gaps of simple substituted halocarbenes (CHF, CF2, CCl2, CBr2, and CI2) have been investigated by using the linear combination of Gaussian-type-orbital local-spin-density method. Optimized geometries, as well as vibrational frequencies, are in good agreement with available experimental data. The obtained values of singlet-triplet splittings (ΔEST) computed taking into account the nonlocal corrections are very close to experimental and previous theoretical investigations employing extended configuration interaction contributions. Many of the calculated properties obtained here have not yet been determined both experimentally and theoretically.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463857
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  • 5
    Electronic Resource
    Electronic Resource
    Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems (1995)
    Springer
    Theoretical chemistry accounts 91 (1995), S. 169-177 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Linear combination of Gaussian-type orbitals local spin density calculations (LCGTO-LSD) have been performed to further test the applicability to the method of hydrogen-bonded and van der Waals systems. The calculated minimum energy structures and binding energies for the (HF)2, ArHCl and Ar2HCl complexes are presented. In addition, the harmonic vibrational frequencies are reported for (HF)2. The results show that by using nonlocal corrections and increasing the number of radial points in the grid, the calculated parameters are close to experimental ones and provide some encouraging evidence for the reliable use of density functional theory for these complex systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114984
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  • 6
    Electronic Resource
    Electronic Resource
    Transition state localization by a density functional method. Applications to isomerization and symmetry-forbidden reactions (1995)
    Springer
    Theoretical chemistry accounts 91 (1995), S. 179-186 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A new transition state algorithm incorporated into the density functional code deMon, has been used to study thetrans →cis-hydroxymethylene andtrans-hydroxymethylene → formaldehyde isomerization processes and to localize the transition state for the decomposition of 1,3-diazacyclobutane to methyleneimine. Calculations have been performed using both local (LSD) and nonlocal spin density (NLSD) gradient-corrected approximations. Two different basis sets of small and large size have been used for the study in order to analyze the effect of the basis set dimension other than that of the nonlocal corrections on the activation energy barrier value. The results seem to confirm that density functional methods can be considered practical and reliable tools for the localization of transition states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114985
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  • 7
    Electronic Resource
    Electronic Resource
    Conformational behavior of nonfused biheterocycles: Part XVI. Isomeric phenyl-tetrazines and bitetrazines (1992)
    Springer
    Structural chemistry 3 (1992), S. 163-168 
    Details
    ISSN: 1572-9001
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We present here an ab-initio STO-3G and advanced semiempirical AM1 calculation for the structure and the conformational behavior of phenyltetrazine and bitetrazine molecules. Results for phenyltetrazine isomers show that in the absence of H-H interactions, the preferred conformation is the planar one. Instead, in the case of bitetrazines, the systems dominated by the lone pair-lone pair interactions are not planar. In the presence of direct H-H interaction as for 5-5′-1,2,3,4 bitetrazine, the antiplanar conformation is the preferred one. Comparison with other systems (including one or more nitrogen lone pairs) shows that the compounds with the same ortho substituents have very similar conformational behavior irrespective of their composition. The AM1 results indicate that this method is able to give reliable conformational information for compounds in which H-H interactions are involved. A Fourier expansion of the torsional potential suggests that the first two terms fit the calculated torsional potentials well except in the case of two H-H interactions in the same molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00678412
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  • 8
    Electronic Resource
    Electronic Resource
    Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 169-177 
    Details
    ISSN: 0040-5744
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary . Linear combination of Gaussian-type orbitals local spin density calculations (LCGTO-LSD) have been performed to further test the applicability to the method of hydrogen-bonded and van der Waals systems. The calculated minimum energy structures and binding energies for the (HF)2, ArHCl and Ar2HCl complexes are presented. In addition, the harmonic vibrational frequencies are reported for (HF)2. The results show that by using nonlocal corrections and increasing the number of radial points in the grid, the calculated parameters are close to experimental ones and provide some encouraging evidence for the reliable use of density functional theory for these complex systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114984
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    Paper (German National Licenses)
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  • 9
    Electronic Resource
    Electronic Resource
    Transition state localization by a density functional method. Applications to isomerization and symmetry-forbidden reactions (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 179-186 
    Details
    ISSN: 0040-5744
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  A new transition state algorithm incorporated into the density functional code deMon, has been used to study the trans→cis-hydroxymethylene and trans-hydroxymethylene→ formaldehyde isomerization processes and to localize the transition state for the decomposition of 1,3-diazacyclobutane to methyleneimine. Calculations have been performed using both local (LSD) and nonlocal spin density (NLSD) gradient-corrected approximations. Two different basis sets of small and large size have been used for the study in order to analyze the effect of the basis set dimension other than that of the nonlocal corrections on the activation energy barrier value. The results seem to confirm that density functional methods can be considered practical and reliable tools for the localization of transition states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114985
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 10
    Electronic Resource
    Electronic Resource
    Gaussian density-functional study for small neutral (Al n ), positive (Al n + ) and negative (Al n − ) aluminium clusters (n=2–5) (1995)
    Springer
    The European physical journal 33 (1995), S. 281-288 
    Details
    ISSN: 1434-6079
    Keywords: 31.20 ; 31.20.G ; 35.20.DG
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The structures and properties of Al n , Al n + , Al n − (n=1,5) clusters have been investigated by using the Linear Combination of Gaussian Type Orbitals (LCGTO) method, considering Local (LSD) and Non Local (NLSD) Spin Density Approximations and employing a Model Core Potential (MCP) that allows the explicit treatment of 3s 2 3p 1 valence electrons. For each system different geometrical structures and electronic states have been considered. For Al3, Al 3 + , Al 3 − the most stable geometry proved to be the equilateral triangle (D 3h ). Al4 and Al 4 + prefer the rhombus (D 2h ) structure, while the corresponding anion prefers the square (D 4h ) one. The trapezoidal form (C 2v ) is the most stable isomer for Al5, Al 5 + and Al 5 − clusters. The analysis of vibrational frequencies shows that these structures are minima in the potential energy surface. The binding energies (D e), the adiabatic ionization potentials (IP) and electron affinities (EA), the chemical potentials or absolute hardnesses (η) and electronegativities (χ) have been computed. Results are in good agreement with the available experimental data and the previous high level theoretical computations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01437508
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